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Bond paths, bond critical points and the corresponding electron densities, as obtained using AIM topological analysis, are shown in Figure S16 and Table S8 in the Supporting Information
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A description and comparison of these interactions are also provided in the accompanying text
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These computations were done at the mPW1K/6-31+G∗ level of theory in the absence of an explicit catechol in the transition state
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See Table S7 in the Supporting Information for additional details
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